2-(chloromethyl)naphthalene

• ChemBase ID: 10674
• Molecular Formular: C11H9Cl
• Molecular Mass: 176.64216
• Monoisotopic Mass: 176.03927797
• SMILES: c1ccc2c(c1)cc(cc2)CCl
• Canonical SMILES: ClCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C11H9Cl/c12-8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2
• InChIKey: MPCHQYWZAVTABQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)naphthalene
• IUPAC Traditional name: 2-(chloroethyl)naphthalene
• Synonyms: 2-(Chloromethyl)naphthalene; 2-(Chloromethyl)naphthalene; 2-(氯甲基)萘

Database IDs

• CAS Number: 2506-41-4
• EC Number: 219-713-5
• MDL Number: MFCD00046488
• Beilstein Number: 742185
• PubChem SID: 160973981
• PubChem CID: 75632

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5499647
• LogD (pH = 7.4): 3.5499647
• Log P: 3.5499647
• Molar Refractivity: 52.3751 cm^3
• Polarizability: 21.557781 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45°C; 47-50°C
• Boiling Point: 135°C/3mm

Safety Information

• Storage Warning: IRRITANT-HARMFUL, LACHRYMATOR, CORROSIVE
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 21/22-34; 34; R:34
• Safety Statements: 20-26-36/37/39-45-60; 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H318; H314
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P280-P305 + P351 + P338-P310

Product Information

• Purity: ≥97.0%; ≥97.0% (GC); 90%; 97.0-103.0% (T); 98%
• Empirical Formula (Hill Notation): C11H9Cl

DETAILS

MP Biomedicals - 05220679

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 726419

Packaging
5 g in glass bottle